Using viscoelastic modeling and molecular dynamics based simulations to characterize polymer natural fiber composites

Prasad, Krishnamurthy; Nikzad, Mostafa; Sbarski, Igor

doi:10.1002/app.49220

Cited by 4 publications

(17 citation statements)

References 49 publications

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“…In our previous work [29], the Burger model was used to provide the fit to the compliance data. Burger's model, shown 2) and Fig.…”

Section: Methodsmentioning

confidence: 99%

“…In addition, fitting a viscoelastic model (the Burger's model detailed in [29]) and determining critical structural parameters such as the equilibrium modulus, Kelvin Voigt modulus, Kelvin Voigt viscosity and relaxation time as a function of dispersed phase and ethanol uptake is conducted. This can then be compared and contrasted with the trends in Maxwell moduli and viscosities indicated in [29]. 3.…”

Section: Composite Systemmentioning

confidence: 99%

Section: Composite Systemmentioning

confidence: 99%

“…which was correlated to ethanol diffusion in [29] is used in this paper to correlate to the overall gas transport phenomena. A more detailed correlation of interface and morphology with the transport (specifically, ethanol sorption) was also been conducted in [29]. Therein, we studied the effect of high-pressure vs low-pressure processing on the porosity and diffusion characteristics of LLDPE-pine flour composites.…”

Section: Composite Systemmentioning

confidence: 99%

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Mechanical, viscoelastic and gas transport behaviour of rotationally molded polyethylene composites with hard- and soft-wood natural fibres

2022

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Rotomolded uncompatibilized composites of LLDPE with softwood and hardwood flour dispersed phases are compared and contrasted with respect to their static (tensile, flexural and impact) and dynamic (creep modelling, storage and loss moduli) mechanical properties and transport (oxygen permeability). The static and dynamic mechanical properties are analysed as a function of dispersed phase weight fraction and pre and post ethanol sorption. Vital structural properties such as the equilibrium modulus, Kelvin Voigt modulus, Kelvin Voigt viscosity and relaxation times along with creep compliance trends are analysed. The interfacial porosity generated is then correlated to the overall gas transport using oxygen as the probe molecule. Two models are compared and it is found that the model of Alter which uses overall density as the modelling parameter, is able to predict composite gas permeability with high accuracy. Overall, owing to the uncompatibilized nature, most mechanical properties reduce with wood flour incorporation independent of the type of dispersed phase. However, these properties remain consistent pre and post ethanol sorption as long as the dispersed phase weight fraction is around 5%. This indicates that with some external scaffolding type support structures, the rotomolded composites have potential for use as storage units for liquid materials. Graphical abstract

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“…In our previous work [29], the Burger model was used to provide the fit to the compliance data. Burger's model, shown 2) and Fig.…”

Section: Methodsmentioning

confidence: 99%

Section: Composite Systemmentioning

confidence: 99%

Section: Composite Systemmentioning

confidence: 99%

Section: Composite Systemmentioning

confidence: 99%

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Mechanical, viscoelastic and gas transport behaviour of rotationally molded polyethylene composites with hard- and soft-wood natural fibres

2022

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“…Compared with the experimental values, PCFF and SciPCFF under-predicted the density by approximately 5% and 2%, respectively. This difference in simulated density by these two force fields is explained by the coefficient variations used in defining the energy functions, indicating the possible best fit in SciPCFF terms used to predict the density of the polymeric systems 56 .…”

Section: A Steady-state Density Analysis Of the Monomer Modelmentioning

confidence: 98%

A comparative study of force fields for predicting shape memory properties of liquid crystalline elastomers using molecular dynamic simulations

Prathumrat

Sbarski

Hajizadeh

et al. 2021

Journal of Applied Physics

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Molecular dynamic (MD) simulation techniques are increasingly being adopted as efficient computational tools to design novel and exotic classes of materials for which traditional methods of synthesis and prototyping are either too costly, unsafe, and time-consuming in laboratory settings. Of such class of materials are liquid crystalline elastomers (LCEs) with favorable shape memory characteristics. These materials exhibit some distinct properties, including stimuli responsiveness to heat or UV and appropriate molecular structure for shape memory behaviors. In this work, the MD simulations were employed to compare and assess the leading force fields currently available for modeling the behavior of a typical LCE system. Three force fields, including Dreiding, PCFF, and SciPCFF, were separately assigned to model the LCE system, and their suitability was validated through experimental results. Among these selected force fields, the SciPCFF produced the best agreement with the experimentally measured thermal and viscoelastic properties compared to those of the simulated steady-state density, transition temperature, and viscoelastic characteristics. Next, shape fixity (R f ) and shape recovery (R r ) of LCEs were estimated using this force field. A fourstep simulated shape memory procedure proceeded under a tensile mode. The changes in molecular conformations were calculated for R f and R r after the unloading step and reheating step. The results revealed that the model LCE system exhibit characteristic behaviors of Rf and Rr over the thermomechanical shape memory process, confirming the suitability of selected force field for use in the design and prediction of properties of typical LCE class of polymers. I. INTRODUCTIONShape memory elastomers (SMEs) are a significant member of intelligent polymers which can be deformed to another temporary shape and subsequently recovered to their permanent shape again. 1,2 This process is typically achieved through an applied load and forms of trigger by an external stimulus. 3 Currently, a variety of external stimuli are utilized to activate shape memory effects, including heat 4 , pH 5 , water 6 , UV light 7 , or electric and magnetic fields 8,9 . Among these, heat is the most commonly used stimulus. Furthermore, molecular architecture of these materials, containing net-points (hard phase) and switch units (soft phase), is the crucial determining factor which promotes the shape memory behavior. 10 The net-points responsible for maintaining the permanent shape are generated by covalent

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Mechanical properties and structure of injection molded poly(hydroxybutyrate‐co‐hydroxyvalerate)/poly(butylene adipate‐co‐terephthalate) (PHBV/PBAT) blends

Zhao

Zhang

et al. 2023

J of Applied Polymer Sci

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Blending poly(hydroxybutyrate-co-hydroxyvalerate) (PHBV) and poly(butylene adipate-co-terephthalate) (PBAT) presents an effective approach to fabricate fully biodegradable polymer blends with tailored mechanical properties. This study investigated the composition on the mechanical properties and structure of PHBV/PBAT blend. The remarkable enhancement in elongation of the PHBV/PBAT blends was shown due to the ductile PBAT. The fracture behavior of the PHBV/PBAT specimens transited from brittle to ductile with the increase of the PBAT in the blends. Two different phases as a co-continuous microstructure with a large interpenetrating structure indicate immiscibility between PHBV and PBAT in the PHBV/PBAT (50:50) specimen. The miscibility, intermolecular interaction, and mechanical properties of PHBV/PBAT blends were also investigated by molecular dynamics simulation. The results showed the immiscibility of PHBV and PBAT. The degradation temperature

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Using viscoelastic modeling and molecular dynamics based simulations to characterize polymer natural fiber composites

Cited by 4 publications

References 49 publications

Mechanical, viscoelastic and gas transport behaviour of rotationally molded polyethylene composites with hard- and soft-wood natural fibres

Mechanical, viscoelastic and gas transport behaviour of rotationally molded polyethylene composites with hard- and soft-wood natural fibres

A comparative study of force fields for predicting shape memory properties of liquid crystalline elastomers using molecular dynamic simulations

Mechanical properties and structure of injection molded poly(hydroxybutyrate‐co‐hydroxyvalerate)/poly(butylene adipate‐co‐terephthalate) (PHBV/PBAT) blends

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